methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate

C17H22N2O4S2 — CID 119976721

IUPACmethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C17H22N2O4S2/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyWICJGXIPONIEOR-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.45
Rot. Bonds6

About methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate

methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 119976721) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID119976721
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Namemethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C17H22N2O4S2/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyWICJGXIPONIEOR-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 119976720
methyl 2-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976798
methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976853
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
N-propyl-N-[(3S)-pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 95395150
ethyl 5-[propyl(pyrrolidin-3-yl)sulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
CID 119976480
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
methyl 4-methyl-3-[methyl(pyrrolidin-3-yl)sulfamoyl]thiophene-2-carboxylate;hydrochloride
CID 120875057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate (CID 119976721) is methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate is CCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12.
What is the InChIKey of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is WICJGXIPONIEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2/h4-7,12,18H,3,8-11H2,1-2H3.
What are the key properties of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 119976721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).